Hi,
ig is the seed for pseudo-random number generator. Different seeds
will provide different results definitely. Please see the AMBER manual
for more info of parameter ig.
Denis
2012/8/29 Mohammad Ashraf Bhuiyan <akasheee.gmail.com>:
> Hi,
>
> I have run MPI version of Amber 12 (16 MPI ranks) on a single node CPU.
> When I ran it for the myoglobing workload (found in the amber website), I
> get slightly different results each time.
>
> *Is it expected and accepted?*
>
> I did diff with two seperate runs and found the following (for nstlim =
> 250):
>
> < ig = 866377
> ---
>> ig = 370402
> 146,150c146,150
> < NSTEP = 250 TIME(PS) = 2.000 TEMP(K) = 300.68 PRESS =
> 0.0
> < Etot = -1264.6543 EKtot = 1852.5632 EPtot =
> -3117.2174
> < BOND = 481.1526 ANGLE = 1517.9267 DIHED =
> 785.3196
> < 1-4 NB = 528.8354 1-4 EEL = 7842.0933 VDWAALS =
> -1169.0007
> < EELEC = -422.1816 EGB = -12681.3626 RESTRAINT =
> 0.0000
> ---
>> NSTEP = 250 TIME(PS) = 2.000 TEMP(K) = 297.37 PRESS =
> 0.0
>> Etot = -1281.1231 EKtot = 1832.2036 EPtot =
> -3113.3267
>> BOND = 477.4514 ANGLE = 1505.6004 DIHED =
> 789.9883
>> 1-4 NB = 522.5957 1-4 EEL = 7827.6717 VDWAALS =
> -1163.7663
>> EELEC = -332.3709 EGB = -12740.4970 RESTRAINT =
> 0.0000
> 157,161c157,161
> < NSTEP = 250 TIME(PS) = 2.000 TEMP(K) = 300.68 PRESS =
> 0.0
> < Etot = -1264.6543 EKtot = 1852.5632 EPtot =
> -3117.2174
> < BOND = 481.1526 ANGLE = 1517.9267 DIHED =
> 785.3196
> < 1-4 NB = 528.8354 1-4 EEL = 7842.0933 VDWAALS =
> -1169.0007
> < EELEC = -422.1816 EGB = -12681.3626 RESTRAINT =
> 0.0000
> ---
>> NSTEP = 250 TIME(PS) = 2.000 TEMP(K) = 297.37 PRESS =
> 0.0
>> Etot = -1281.1231 EKtot = 1832.2036 EPtot =
> -3113.3267
>> BOND = 477.4514 ANGLE = 1505.6004 DIHED =
> 789.9883
>> 1-4 NB = 522.5957 1-4 EEL = 7827.6717 VDWAALS =
> -1163.7663
>> EELEC = -332.3709 EGB = -12740.4970 RESTRAINT =
> 0.0000
>
>
> Best Regards
>
> Ashraf
>
> --------------------------------------------------
> M Ashraf Bhuiyan, PhD
> Hillsboro, OR, USA
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
----GnuPG Public Key----
Key ID: 0x488C9571
Fingerprint: C292 D888 D713 4D13 57F0 C07D 16F3 10C9 488C 9571
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 28 2012 - 18:30:03 PDT
